N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 507223
• Molecular Formular: C30H39N3O3
• Molecular Mass: 489.64896
• Monoisotopic Mass: 489.29914212
• SMILES: C1(C(C1C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)CC)OCc2cnccc2)CC1)(C)C)(C)C
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C30H39N3O3/c1-6-23(34)32-24-21-11-7-8-12-22(21)30(26(24)36-19-20-10-9-15-31-18-20)13-16-33(17-14-30)27(35)25-28(2,3)29(25,4)5/h7-12,15,18,24-26H,6,13-14,16-17,19H2,1-5H3,(H,32,34)/t24-,26+/m1/s1
• InChIKey: XEGZURVGFZJIJU-RSXGOPAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-(3-pyridinylmethoxy)-1'-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9732065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3443952
• LogD (pH = 7.4): 3.4037185
• Log P: 3.4045448
• Molar Refractivity: 139.8637 cm^3
• Polarizability: 54.924797 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -6.0
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5